Figure 1. Molecular electrostatic potential maps at the 0.001 electron/Bohr3 isodensity surface of some representative isolated molecules in this study. The electrostatic potential varies from negative (blue) to neutral (green) and further to positive (red). The black and blue dots are surface maxima and minima, respectively.
Table 1. Molecular electrostatic potentials extrema (in kcal mol−1) on the 0.001 a.u. contour of the electron density (Vs,max and Vs,min) of the isolated monomers.